N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide

C20H21N5O4S — CID 16622823

IUPACN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C20H21N5O4S/c26-19(7-8-21-15-3-1-2-4-17(15)25(27)28)22-14-5-6-16-18(13-14)30-20(23-16)24-9-11-29-12-10-24/h1-6,13,21H,7-12H2,(H,22,26)
InChIKeyJACOFARQXRILJF-UHFFFAOYSA-N
MW427.49 g/mol
LogP3.48
Rot. Bonds7

About N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide (PubChem CID 16622823) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide.

Molecular Properties

Compound NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide
PubChem CID16622823
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide
SMILESO=C(CCNc1ccccc1[N+](=O)[O-])Nc1ccc2nc(N3CCOCC3)sc2c1
InChIInChI=1S/C20H21N5O4S/c26-19(7-8-21-15-3-1-2-4-17(15)25(27)28)22-14-5-6-16-18(13-14)30-20(23-16)24-9-11-29-12-10-24/h1-6,13,21H,7-12H2,(H,22,26)
InChIKeyJACOFARQXRILJF-UHFFFAOYSA-N
XLogP3.48
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(2-nitrophenyl)acetamide
CID 39761652
N-[3-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589452
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)hexanamide
CID 43027638
3-[(4-fluorophenyl)sulfonylamino]-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 24637733
2-(2-methoxyethylamino)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-5-nitrobenzamide
CID 16963330
4-(2-fluorophenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)butanamide
CID 55939739
2,2-dimethyl-N-[2-[(2-morpholin-4-yl-1,3-benzothiazol-6-yl)amino]-2-oxoethyl]propanamide
CID 36803011
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(4-oxo-2-sulfanylidene-1H-quinazolin-3-yl)propanamide
CID 24576130
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)naphthalene-1-carboxamide
CID 9405180
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 55364240
(3R)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)oxolane-3-carboxamide
CID 95272006
3-(2,3-dimethylphenoxy)-N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)propanamide
CID 55596101

Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide?
The IUPAC name of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide (CID 16622823) is N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide.
What is the SMILES notation for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide?
The canonical SMILES for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide is O=C(CCNc1ccccc1[N+](=O)[O-])Nc1ccc2nc(N3CCOCC3)sc2c1.
What is the InChIKey of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide?
The InChIKey is JACOFARQXRILJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c26-19(7-8-21-15-3-1-2-4-17(15)25(27)28)22-14-5-6-16-18(13-14)30-20(23-16)24-9-11-29-12-10-24/h1-6,13,21H,7-12H2,(H,22,26).
What are the key properties of N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide?
N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide has a molecular weight of 427.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-yl-1,3-benzothiazol-6-yl)-3-(2-nitroanilino)propanamide is sourced from PubChem (CID 16622823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).